3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
Grundinformationen
- Standard-SMILES
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@@]5(O)[C@H]6O)C1- InChIKey
YXNFYOIERQXPKC-UXAIKDGVSA-N- Summenformel
- C28H40O7
- Durchschnittliche Molmasse
- 488,6 g/mol
- Monoisotopische Masse
- 488,27740362
Überblick
3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a primary alcohol, a delta-lactone, a secondary alcohol, a cyclic ether, a 27-hydroxy steroid, a 5beta-hydroxy steroid, an ergostanoid, a 4-hydroxy steroid and a withanolide.
Namen und Bezeichner
- Bevorzugter Name
- 3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
- IUPAC
- (1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one
Namen und Synonyme
CHEBI:691253alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide(1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one(3alpha,4beta,5beta,6alpha,22R)-4,5,27-trihydroxy-3,6:22,26-diepoxyergost-24-ene-1,26-dione(1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-((1S)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,12-dimethyl-18-oxapentacyclo(13.2.1.03,11.04,8.012,17)octadecan-13-oneRefChem:95566CHEMBL1934586LMST01160025Q27137465(20S,22R)-3a,6a-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
Datenbank-Bezeichner
- ChEMBL
CHEMBL1934586- ChEBI
CHEBI:69125- Nikkaji
- J1.712.382C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 113 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 990
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
Zugehörige Reaktionen
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